I forgot to mentioned that MMPBSA.py.MPI is working for the system ras-raf
in Amber tutorial A3. My current system is rather big, the receptor has
about 9000 atoms and ligand has about 6500 atoms. But I don' think the
system size is the reason.
Best regards,
Zhongqiao
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Received on Mon Feb 03 2014 - 02:00:03 PST
